USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 319 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 170:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.64 X(o=-0.64,f=-0.65) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.0919 X(o=-0.092,f=-0.0066) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 61:sc= 0.24 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0753 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 40 GLN : amide:sc= -1.4 K(o=-1.4,f=-2.1!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -2.04 USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 150:sc= -1.34 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.206 -8.080 3.678 1.00 0.00 N ATOM 27 CA CYS A 17 -2.183 -6.627 3.702 1.00 0.00 C ATOM 28 C CYS A 17 -1.095 -6.144 4.645 1.00 0.00 C ATOM 29 O CYS A 17 -0.937 -6.668 5.748 1.00 0.00 O ATOM 30 CB CYS A 17 -3.539 -6.062 4.133 1.00 0.00 C ATOM 31 SG CYS A 17 -4.328 -6.955 5.494 1.00 0.00 S ATOM 0 HA CYS A 17 -1.972 -6.271 2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.407 -5.021 4.427 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.210 -6.068 3.274 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.466 -6.394 5.779 1.00 0.00 H new ATOM 37 N GLU A 18 -0.349 -5.145 4.210 1.00 0.00 N ATOM 38 CA GLU A 18 0.727 -4.591 5.021 1.00 0.00 C ATOM 39 C GLU A 18 0.581 -3.090 5.131 1.00 0.00 C ATOM 40 O GLU A 18 0.103 -2.443 4.216 1.00 0.00 O ATOM 41 CB GLU A 18 2.091 -4.946 4.429 1.00 0.00 C ATOM 42 CG GLU A 18 3.266 -4.384 5.214 1.00 0.00 C ATOM 43 CD GLU A 18 3.490 -5.108 6.527 1.00 0.00 C ATOM 44 OE1 GLU A 18 2.530 -5.718 7.040 1.00 0.00 O ATOM 45 OE2 GLU A 18 4.627 -5.065 7.043 1.00 0.00 O ATOM 0 H GLU A 18 -0.466 -4.699 3.300 1.00 0.00 H new ATOM 0 HA GLU A 18 0.662 -5.026 6.018 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.184 -6.031 4.380 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.140 -4.576 3.405 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.169 -4.452 4.607 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.093 -3.326 5.412 1.00 0.00 H new ATOM 52 N LEU A 19 1.001 -2.540 6.250 1.00 0.00 N ATOM 53 CA LEU A 19 0.907 -1.097 6.454 1.00 0.00 C ATOM 54 C LEU A 19 2.017 -0.382 5.704 1.00 0.00 C ATOM 55 O LEU A 19 3.188 -0.752 5.792 1.00 0.00 O ATOM 56 CB LEU A 19 0.960 -0.716 7.936 1.00 0.00 C ATOM 57 CG LEU A 19 0.484 -1.787 8.918 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.507 -1.252 10.340 1.00 0.00 C ATOM 59 CD2 LEU A 19 -0.914 -2.264 8.549 1.00 0.00 C ATOM 0 H LEU A 19 1.408 -3.057 7.029 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.061 -0.784 6.064 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.987 -0.451 8.187 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.355 0.179 8.083 1.00 0.00 H new ATOM 0 HG LEU A 19 1.164 -2.637 8.859 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.165 -2.027 11.026 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.523 -0.958 10.602 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.151 -0.386 10.414 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.237 -3.026 9.258 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.606 -1.422 8.580 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.901 -2.686 7.544 1.00 0.00 H new ATOM 71 N THR A 20 1.632 0.646 4.967 1.00 0.00 N ATOM 72 CA THR A 20 2.578 1.432 4.190 1.00 0.00 C ATOM 73 C THR A 20 2.241 2.912 4.263 1.00 0.00 C ATOM 74 O THR A 20 1.074 3.296 4.335 1.00 0.00 O ATOM 75 CB THR A 20 2.597 0.974 2.727 1.00 0.00 C ATOM 76 OG1 THR A 20 3.335 1.880 1.927 1.00 0.00 O ATOM 77 CG2 THR A 20 1.223 0.846 2.106 1.00 0.00 C ATOM 0 H THR A 20 0.664 0.958 4.890 1.00 0.00 H new ATOM 0 HA THR A 20 3.568 1.277 4.619 1.00 0.00 H new ATOM 0 HB THR A 20 3.059 -0.013 2.751 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.473 1.493 1.037 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.321 0.518 1.071 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.638 0.115 2.665 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.719 1.812 2.134 1.00 0.00 H new ATOM 85 N VAL A 21 3.274 3.738 4.221 1.00 0.00 N ATOM 86 CA VAL A 21 3.108 5.178 4.259 1.00 0.00 C ATOM 87 C VAL A 21 3.523 5.762 2.921 1.00 0.00 C ATOM 88 O VAL A 21 4.584 5.423 2.395 1.00 0.00 O ATOM 89 CB VAL A 21 3.950 5.823 5.376 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.260 5.674 6.723 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.350 5.227 5.418 1.00 0.00 C ATOM 0 H VAL A 21 4.244 3.430 4.160 1.00 0.00 H new ATOM 0 HA VAL A 21 2.059 5.391 4.464 1.00 0.00 H new ATOM 0 HB VAL A 21 4.044 6.886 5.156 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.871 6.136 7.498 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.286 6.163 6.689 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.127 4.616 6.949 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.923 5.700 6.215 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.284 4.155 5.606 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.847 5.398 4.463 1.00 0.00 H new ATOM 101 N VAL A 22 2.686 6.617 2.355 1.00 0.00 N ATOM 102 CA VAL A 22 2.988 7.203 1.068 1.00 0.00 C ATOM 103 C VAL A 22 4.040 8.297 1.170 1.00 0.00 C ATOM 104 O VAL A 22 3.906 9.238 1.951 1.00 0.00 O ATOM 105 CB VAL A 22 1.743 7.764 0.351 1.00 0.00 C ATOM 106 CG1 VAL A 22 1.138 6.699 -0.536 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.705 8.311 1.324 1.00 0.00 C ATOM 0 H VAL A 22 1.801 6.916 2.765 1.00 0.00 H new ATOM 0 HA VAL A 22 3.382 6.381 0.471 1.00 0.00 H new ATOM 0 HB VAL A 22 2.068 8.605 -0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.259 7.101 -1.040 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.871 6.385 -1.280 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.848 5.842 0.071 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.150 8.693 0.767 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.377 7.514 1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.145 9.117 1.911 1.00 0.00 H new ATOM 117 N LEU A 23 5.090 8.153 0.374 1.00 0.00 N ATOM 118 CA LEU A 23 6.181 9.112 0.365 1.00 0.00 C ATOM 119 C LEU A 23 5.802 10.402 -0.363 1.00 0.00 C ATOM 120 O LEU A 23 6.402 11.447 -0.124 1.00 0.00 O ATOM 121 CB LEU A 23 7.442 8.517 -0.274 1.00 0.00 C ATOM 122 CG LEU A 23 7.615 7.002 -0.127 1.00 0.00 C ATOM 123 CD1 LEU A 23 8.962 6.565 -0.680 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.474 6.584 1.331 1.00 0.00 C ATOM 0 H LEU A 23 5.208 7.376 -0.277 1.00 0.00 H new ATOM 0 HA LEU A 23 6.389 9.352 1.408 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.438 8.761 -1.336 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.313 9.007 0.162 1.00 0.00 H new ATOM 0 HG LEU A 23 6.830 6.509 -0.701 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.069 5.486 -0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.024 6.828 -1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.760 7.067 -0.133 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.600 5.504 1.414 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.235 7.085 1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.485 6.863 1.695 1.00 0.00 H new ATOM 136 N GLN A 24 4.827 10.329 -1.268 1.00 0.00 N ATOM 137 CA GLN A 24 4.408 11.501 -2.013 1.00 0.00 C ATOM 138 C GLN A 24 2.898 11.486 -2.245 1.00 0.00 C ATOM 139 O GLN A 24 2.289 10.420 -2.337 1.00 0.00 O ATOM 140 CB GLN A 24 5.195 11.567 -3.327 1.00 0.00 C ATOM 141 CG GLN A 24 4.694 10.673 -4.447 1.00 0.00 C ATOM 142 CD GLN A 24 4.976 11.248 -5.821 1.00 0.00 C ATOM 143 OE1 GLN A 24 6.089 11.689 -6.105 1.00 0.00 O ATOM 144 NE2 GLN A 24 3.966 11.245 -6.683 1.00 0.00 N ATOM 0 H GLN A 24 4.320 9.474 -1.497 1.00 0.00 H new ATOM 0 HA GLN A 24 4.624 12.401 -1.437 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.188 12.598 -3.681 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.233 11.309 -3.119 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.165 9.693 -4.363 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.621 10.522 -4.334 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.059 10.869 -6.405 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.097 11.618 -7.623 1.00 0.00 H new ATOM 153 N ASP A 25 2.294 12.668 -2.342 1.00 0.00 N ATOM 154 CA ASP A 25 0.854 12.756 -2.568 1.00 0.00 C ATOM 155 C ASP A 25 0.518 12.245 -3.960 1.00 0.00 C ATOM 156 O ASP A 25 1.299 12.391 -4.900 1.00 0.00 O ATOM 157 CB ASP A 25 0.285 14.186 -2.413 1.00 0.00 C ATOM 158 CG ASP A 25 1.252 15.204 -1.827 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.100 15.723 -2.584 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.158 15.481 -0.612 1.00 0.00 O ATOM 0 H ASP A 25 2.771 13.566 -2.269 1.00 0.00 H new ATOM 0 HA ASP A 25 0.391 12.140 -1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.041 14.539 -3.391 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.600 14.142 -1.779 1.00 0.00 H new ATOM 165 N PHE A 26 -0.650 11.651 -4.073 1.00 0.00 N ATOM 166 CA PHE A 26 -1.124 11.112 -5.337 1.00 0.00 C ATOM 167 C PHE A 26 -2.616 11.277 -5.473 1.00 0.00 C ATOM 168 O PHE A 26 -3.332 11.344 -4.486 1.00 0.00 O ATOM 169 CB PHE A 26 -0.779 9.637 -5.475 1.00 0.00 C ATOM 170 CG PHE A 26 -1.076 9.086 -6.841 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.168 9.233 -7.875 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.268 8.419 -7.090 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.439 8.727 -9.133 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.543 7.911 -8.345 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.628 8.065 -9.367 1.00 0.00 C ATOM 0 H PHE A 26 -1.299 11.526 -3.296 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.623 11.673 -6.126 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.279 9.496 -5.255 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.338 9.069 -4.731 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.764 9.749 -7.697 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.988 8.296 -6.294 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.278 8.849 -9.931 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.473 7.394 -8.526 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.842 7.668 -10.348 1.00 0.00 H new ATOM 185 N SER A 27 -3.080 11.336 -6.701 1.00 0.00 N ATOM 186 CA SER A 27 -4.476 11.466 -6.976 1.00 0.00 C ATOM 187 C SER A 27 -4.904 10.364 -7.935 1.00 0.00 C ATOM 188 O SER A 27 -4.187 10.039 -8.880 1.00 0.00 O ATOM 189 CB SER A 27 -4.739 12.824 -7.585 1.00 0.00 C ATOM 190 OG SER A 27 -3.610 13.294 -8.304 1.00 0.00 O ATOM 0 H SER A 27 -2.491 11.294 -7.533 1.00 0.00 H new ATOM 0 HA SER A 27 -5.049 11.374 -6.053 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.599 12.765 -8.252 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.994 13.534 -6.799 1.00 0.00 H new ATOM 0 HG SER A 27 -3.810 14.173 -8.688 1.00 0.00 H new ATOM 196 N ALA A 28 -6.057 9.777 -7.665 1.00 0.00 N ATOM 197 CA ALA A 28 -6.591 8.691 -8.466 1.00 0.00 C ATOM 198 C ALA A 28 -6.579 8.974 -9.963 1.00 0.00 C ATOM 199 O ALA A 28 -6.092 10.004 -10.426 1.00 0.00 O ATOM 200 CB ALA A 28 -8.004 8.383 -8.025 1.00 0.00 C ATOM 0 H ALA A 28 -6.652 10.042 -6.880 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.936 7.835 -8.303 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.404 7.567 -8.628 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.002 8.091 -6.975 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.627 9.268 -8.154 1.00 0.00 H new ATOM 206 N ALA A 29 -7.140 8.025 -10.708 1.00 0.00 N ATOM 207 CA ALA A 29 -7.231 8.109 -12.163 1.00 0.00 C ATOM 208 C ALA A 29 -7.740 6.792 -12.742 1.00 0.00 C ATOM 209 O ALA A 29 -8.396 6.776 -13.784 1.00 0.00 O ATOM 210 CB ALA A 29 -5.880 8.464 -12.779 1.00 0.00 C ATOM 0 H ALA A 29 -7.545 7.174 -10.319 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.938 8.901 -12.409 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.978 8.520 -13.863 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.547 9.428 -12.395 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.149 7.698 -12.520 1.00 0.00 H new ATOM 216 N HIS A 30 -7.429 5.684 -12.065 1.00 0.00 N ATOM 217 CA HIS A 30 -7.854 4.369 -12.526 1.00 0.00 C ATOM 218 C HIS A 30 -9.016 3.822 -11.694 1.00 0.00 C ATOM 219 O HIS A 30 -9.490 4.456 -10.746 1.00 0.00 O ATOM 220 CB HIS A 30 -6.682 3.386 -12.511 1.00 0.00 C ATOM 221 CG HIS A 30 -6.586 2.551 -13.750 1.00 0.00 C ATOM 222 ND1 HIS A 30 -6.552 1.172 -13.728 1.00 0.00 N ATOM 223 CD2 HIS A 30 -6.520 2.905 -15.056 1.00 0.00 C ATOM 224 CE1 HIS A 30 -6.467 0.715 -14.965 1.00 0.00 C ATOM 225 NE2 HIS A 30 -6.446 1.746 -15.788 1.00 0.00 N ATOM 0 H HIS A 30 -6.887 5.675 -11.201 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.206 4.484 -13.551 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.753 3.942 -12.385 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.780 2.729 -11.647 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.525 3.911 -15.448 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.422 -0.325 -15.253 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -6.385 1.691 -16.805 1.00 0.00 H new ATOM 234 N SER A 31 -9.468 2.632 -12.078 1.00 0.00 N ATOM 235 CA SER A 31 -10.589 1.949 -11.423 1.00 0.00 C ATOM 236 C SER A 31 -10.566 2.085 -9.900 1.00 0.00 C ATOM 237 O SER A 31 -11.311 2.882 -9.329 1.00 0.00 O ATOM 238 CB SER A 31 -10.598 0.469 -11.811 1.00 0.00 C ATOM 239 OG SER A 31 -11.479 -0.272 -10.985 1.00 0.00 O ATOM 0 H SER A 31 -9.068 2.108 -12.856 1.00 0.00 H new ATOM 0 HA SER A 31 -11.500 2.435 -11.772 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.899 0.365 -12.853 1.00 0.00 H new ATOM 0 HB3 SER A 31 -9.590 0.063 -11.729 1.00 0.00 H new ATOM 0 HG SER A 31 -11.467 -1.214 -11.256 1.00 0.00 H new ATOM 245 N SER A 32 -9.723 1.295 -9.248 1.00 0.00 N ATOM 246 CA SER A 32 -9.628 1.326 -7.797 1.00 0.00 C ATOM 247 C SER A 32 -8.548 2.295 -7.326 1.00 0.00 C ATOM 248 O SER A 32 -7.782 1.981 -6.419 1.00 0.00 O ATOM 249 CB SER A 32 -9.346 -0.079 -7.260 1.00 0.00 C ATOM 250 OG SER A 32 -8.022 -0.484 -7.560 1.00 0.00 O ATOM 0 H SER A 32 -9.098 0.628 -9.700 1.00 0.00 H new ATOM 0 HA SER A 32 -10.583 1.677 -7.407 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.499 -0.097 -6.181 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.053 -0.786 -7.694 1.00 0.00 H new ATOM 0 HG SER A 32 -7.388 0.137 -7.144 1.00 0.00 H new ATOM 256 N GLU A 33 -8.487 3.476 -7.939 1.00 0.00 N ATOM 257 CA GLU A 33 -7.506 4.476 -7.571 1.00 0.00 C ATOM 258 C GLU A 33 -8.102 5.506 -6.625 1.00 0.00 C ATOM 259 O GLU A 33 -9.307 5.757 -6.643 1.00 0.00 O ATOM 260 CB GLU A 33 -6.990 5.173 -8.820 1.00 0.00 C ATOM 261 CG GLU A 33 -5.773 4.510 -9.396 1.00 0.00 C ATOM 262 CD GLU A 33 -4.773 5.495 -9.971 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.178 6.335 -10.801 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.586 5.425 -9.591 1.00 0.00 O ATOM 0 H GLU A 33 -9.111 3.757 -8.695 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.684 3.974 -7.061 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.779 5.191 -9.572 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.754 6.210 -8.581 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.287 3.920 -8.619 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.081 3.816 -10.178 1.00 0.00 H new ATOM 271 N LEU A 34 -7.249 6.112 -5.814 1.00 0.00 N ATOM 272 CA LEU A 34 -7.686 7.126 -4.881 1.00 0.00 C ATOM 273 C LEU A 34 -6.578 8.130 -4.603 1.00 0.00 C ATOM 274 O LEU A 34 -5.408 7.886 -4.900 1.00 0.00 O ATOM 275 CB LEU A 34 -8.179 6.505 -3.584 1.00 0.00 C ATOM 276 CG LEU A 34 -7.564 5.165 -3.177 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.215 5.365 -2.522 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.508 4.477 -2.217 1.00 0.00 C ATOM 0 H LEU A 34 -6.249 5.915 -5.787 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.519 7.657 -5.342 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.001 7.218 -2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.258 6.373 -3.661 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.415 4.552 -4.066 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.799 4.397 -2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.541 5.861 -3.221 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.331 5.981 -1.631 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.086 3.518 -1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.652 5.103 -1.337 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.468 4.313 -2.706 1.00 0.00 H new ATOM 290 N SER A 35 -6.964 9.263 -4.038 1.00 0.00 N ATOM 291 CA SER A 35 -6.038 10.317 -3.720 1.00 0.00 C ATOM 292 C SER A 35 -5.432 10.115 -2.346 1.00 0.00 C ATOM 293 O SER A 35 -6.129 9.862 -1.363 1.00 0.00 O ATOM 294 CB SER A 35 -6.733 11.674 -3.794 1.00 0.00 C ATOM 295 OG SER A 35 -8.109 11.561 -3.475 1.00 0.00 O ATOM 0 H SER A 35 -7.932 9.470 -3.790 1.00 0.00 H new ATOM 0 HA SER A 35 -5.233 10.290 -4.454 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.253 12.370 -3.106 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.622 12.089 -4.796 1.00 0.00 H new ATOM 0 HG SER A 35 -8.531 12.444 -3.528 1.00 0.00 H new ATOM 301 N ILE A 36 -4.124 10.238 -2.303 1.00 0.00 N ATOM 302 CA ILE A 36 -3.367 10.087 -1.073 1.00 0.00 C ATOM 303 C ILE A 36 -2.414 11.257 -0.891 1.00 0.00 C ATOM 304 O ILE A 36 -2.176 12.032 -1.817 1.00 0.00 O ATOM 305 CB ILE A 36 -2.558 8.775 -1.061 1.00 0.00 C ATOM 306 CG1 ILE A 36 -1.687 8.687 -2.314 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.491 7.576 -0.972 1.00 0.00 C ATOM 308 CD1 ILE A 36 -0.276 9.191 -2.115 1.00 0.00 C ATOM 0 H ILE A 36 -3.551 10.446 -3.120 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.085 10.061 -0.253 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.910 8.768 -0.184 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.648 7.649 -2.646 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.158 9.260 -3.113 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.904 6.658 -0.965 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.078 7.639 -0.056 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.161 7.571 -1.832 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.279 9.096 -3.048 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.303 10.238 -1.814 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.214 8.603 -1.339 1.00 0.00 H new ATOM 320 N GLN A 37 -1.883 11.380 0.310 1.00 0.00 N ATOM 321 CA GLN A 37 -0.968 12.445 0.643 1.00 0.00 C ATOM 322 C GLN A 37 0.278 11.914 1.339 1.00 0.00 C ATOM 323 O GLN A 37 0.234 10.910 2.045 1.00 0.00 O ATOM 324 CB GLN A 37 -1.676 13.455 1.533 1.00 0.00 C ATOM 325 CG GLN A 37 -2.319 14.598 0.765 1.00 0.00 C ATOM 326 CD GLN A 37 -3.773 14.814 1.135 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.126 14.857 2.314 1.00 0.00 O ATOM 328 NE2 GLN A 37 -4.628 14.950 0.128 1.00 0.00 N ATOM 0 H GLN A 37 -2.077 10.741 1.081 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.648 12.926 -0.281 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.443 12.941 2.113 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.959 13.865 2.245 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.761 15.515 0.954 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.248 14.396 -0.304 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -4.293 14.908 -0.835 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.620 15.097 0.317 1.00 0.00 H new ATOM 337 N VAL A 38 1.385 12.607 1.135 1.00 0.00 N ATOM 338 CA VAL A 38 2.656 12.227 1.738 1.00 0.00 C ATOM 339 C VAL A 38 2.591 12.288 3.266 1.00 0.00 C ATOM 340 O VAL A 38 2.304 13.339 3.838 1.00 0.00 O ATOM 341 CB VAL A 38 3.790 13.160 1.254 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.477 14.610 1.589 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.130 12.754 1.856 1.00 0.00 C ATOM 0 H VAL A 38 1.431 13.443 0.552 1.00 0.00 H new ATOM 0 HA VAL A 38 2.862 11.202 1.430 1.00 0.00 H new ATOM 0 HB VAL A 38 3.860 13.062 0.171 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.289 15.248 1.239 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.548 14.904 1.100 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.369 14.719 2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 38 5.909 13.428 1.498 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.073 12.811 2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.368 11.733 1.558 1.00 0.00 H new ATOM 353 N GLY A 39 2.896 11.170 3.924 1.00 0.00 N ATOM 354 CA GLY A 39 2.902 11.150 5.378 1.00 0.00 C ATOM 355 C GLY A 39 1.852 10.257 6.003 1.00 0.00 C ATOM 356 O GLY A 39 2.019 9.804 7.136 1.00 0.00 O ATOM 0 H GLY A 39 3.137 10.284 3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.885 10.826 5.719 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.758 12.167 5.742 1.00 0.00 H new ATOM 360 N GLN A 40 0.766 10.015 5.291 1.00 0.00 N ATOM 361 CA GLN A 40 -0.301 9.193 5.811 1.00 0.00 C ATOM 362 C GLN A 40 0.053 7.715 5.788 1.00 0.00 C ATOM 363 O GLN A 40 1.019 7.299 5.145 1.00 0.00 O ATOM 364 CB GLN A 40 -1.577 9.449 5.032 1.00 0.00 C ATOM 365 CG GLN A 40 -1.562 8.865 3.647 1.00 0.00 C ATOM 366 CD GLN A 40 -2.795 9.218 2.841 1.00 0.00 C ATOM 367 OE1 GLN A 40 -3.214 10.376 2.799 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.384 8.219 2.196 1.00 0.00 N ATOM 0 H GLN A 40 0.604 10.378 4.352 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.454 9.468 6.855 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.420 9.033 5.584 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.741 10.524 4.962 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.676 9.219 3.119 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.479 7.780 3.717 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.002 7.275 2.259 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.219 8.395 1.637 1.00 0.00 H new ATOM 377 N THR A 41 -0.756 6.926 6.479 1.00 0.00 N ATOM 378 CA THR A 41 -0.556 5.485 6.528 1.00 0.00 C ATOM 379 C THR A 41 -1.769 4.742 6.010 1.00 0.00 C ATOM 380 O THR A 41 -2.874 4.875 6.535 1.00 0.00 O ATOM 381 CB THR A 41 -0.244 4.977 7.950 1.00 0.00 C ATOM 382 OG1 THR A 41 1.069 5.342 8.337 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.367 3.453 8.093 1.00 0.00 C ATOM 0 H THR A 41 -1.558 7.259 7.014 1.00 0.00 H new ATOM 0 HA THR A 41 0.305 5.287 5.889 1.00 0.00 H new ATOM 0 HB THR A 41 -0.989 5.446 8.593 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.247 5.012 9.242 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.134 3.164 9.118 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.385 3.146 7.852 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.330 2.966 7.411 1.00 0.00 H new ATOM 391 N VAL A 42 -1.529 3.906 5.031 1.00 0.00 N ATOM 392 CA VAL A 42 -2.560 3.068 4.493 1.00 0.00 C ATOM 393 C VAL A 42 -1.942 1.713 4.158 1.00 0.00 C ATOM 394 O VAL A 42 -0.798 1.627 3.723 1.00 0.00 O ATOM 395 CB VAL A 42 -3.289 3.746 3.296 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.471 2.802 2.143 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.648 4.280 3.731 1.00 0.00 C ATOM 0 H VAL A 42 -0.617 3.791 4.589 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.348 2.909 5.229 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.659 4.571 2.965 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.984 3.316 1.330 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.496 2.458 1.797 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.065 1.946 2.464 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.143 4.750 2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.262 3.457 4.098 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.513 5.015 4.525 1.00 0.00 H new ATOM 407 N GLU A 43 -2.700 0.669 4.421 1.00 0.00 N ATOM 408 CA GLU A 43 -2.238 -0.692 4.210 1.00 0.00 C ATOM 409 C GLU A 43 -2.301 -1.123 2.743 1.00 0.00 C ATOM 410 O GLU A 43 -3.339 -1.024 2.101 1.00 0.00 O ATOM 411 CB GLU A 43 -3.080 -1.651 5.049 1.00 0.00 C ATOM 412 CG GLU A 43 -4.545 -1.682 4.636 1.00 0.00 C ATOM 413 CD GLU A 43 -5.386 -2.572 5.530 1.00 0.00 C ATOM 414 OE1 GLU A 43 -5.726 -2.136 6.651 1.00 0.00 O ATOM 415 OE2 GLU A 43 -5.705 -3.704 5.110 1.00 0.00 O ATOM 0 H GLU A 43 -3.650 0.736 4.786 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.192 -0.723 4.513 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.665 -2.655 4.967 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.011 -1.362 6.098 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.946 -0.669 4.658 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.621 -2.032 3.607 1.00 0.00 H new ATOM 422 N LEU A 44 -1.177 -1.628 2.232 1.00 0.00 N ATOM 423 CA LEU A 44 -1.094 -2.097 0.868 1.00 0.00 C ATOM 424 C LEU A 44 -1.849 -3.393 0.680 1.00 0.00 C ATOM 425 O LEU A 44 -1.931 -4.229 1.592 1.00 0.00 O ATOM 426 CB LEU A 44 0.343 -2.299 0.436 1.00 0.00 C ATOM 427 CG LEU A 44 1.218 -3.095 1.416 1.00 0.00 C ATOM 428 CD1 LEU A 44 1.714 -4.385 0.776 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.390 -2.257 1.903 1.00 0.00 C ATOM 0 H LEU A 44 -0.308 -1.719 2.758 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.549 -1.324 0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.347 -2.810 -0.527 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.799 -1.321 0.280 1.00 0.00 H new ATOM 0 HG LEU A 44 0.603 -3.354 2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.331 -4.931 1.489 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.861 -5.000 0.489 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.305 -4.148 -0.109 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.994 -2.844 2.595 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.002 -1.958 1.052 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.016 -1.368 2.411 1.00 0.00 H new ATOM 441 N LEU A 45 -2.382 -3.534 -0.524 1.00 0.00 N ATOM 442 CA LEU A 45 -3.153 -4.709 -0.909 1.00 0.00 C ATOM 443 C LEU A 45 -2.244 -5.892 -1.231 1.00 0.00 C ATOM 444 O LEU A 45 -2.412 -6.975 -0.675 1.00 0.00 O ATOM 445 CB LEU A 45 -4.041 -4.400 -2.119 1.00 0.00 C ATOM 446 CG LEU A 45 -4.716 -3.022 -2.116 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.166 -2.638 -3.521 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.903 -3.022 -1.182 1.00 0.00 C ATOM 0 H LEU A 45 -2.293 -2.837 -1.263 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.782 -4.978 -0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.436 -4.485 -3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.816 -5.164 -2.182 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.988 -2.288 -1.769 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.642 -1.658 -3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.301 -2.604 -4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.877 -3.377 -3.890 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.372 -2.038 -1.190 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.624 -3.771 -1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.570 -3.257 -0.171 1.00 0.00 H new ATOM 460 N GLU A 46 -1.293 -5.698 -2.146 1.00 0.00 N ATOM 461 CA GLU A 46 -0.396 -6.758 -2.534 1.00 0.00 C ATOM 462 C GLU A 46 1.062 -6.272 -2.540 1.00 0.00 C ATOM 463 O GLU A 46 1.418 -5.353 -1.803 1.00 0.00 O ATOM 464 CB GLU A 46 -0.828 -7.293 -3.902 1.00 0.00 C ATOM 465 CG GLU A 46 -0.499 -6.376 -5.071 1.00 0.00 C ATOM 466 CD GLU A 46 -1.513 -6.486 -6.193 1.00 0.00 C ATOM 467 OE1 GLU A 46 -2.708 -6.224 -5.943 1.00 0.00 O ATOM 468 OE2 GLU A 46 -1.112 -6.838 -7.322 1.00 0.00 O ATOM 0 H GLU A 46 -1.134 -4.812 -2.625 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.447 -7.569 -1.808 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.350 -8.258 -4.068 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.904 -7.469 -3.886 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.459 -5.345 -4.721 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.491 -6.621 -5.454 1.00 0.00 H new ATOM 577 N GLY A 53 8.512 -2.176 -8.181 1.00 0.00 N ATOM 578 CA GLY A 53 8.613 -0.746 -8.015 1.00 0.00 C ATOM 579 C GLY A 53 7.295 -0.099 -7.663 1.00 0.00 C ATOM 580 O GLY A 53 7.268 1.057 -7.279 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.340 -0.527 -7.233 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.994 -0.305 -8.936 1.00 0.00 H new ATOM 584 N TRP A 54 6.211 -0.843 -7.831 1.00 0.00 N ATOM 585 CA TRP A 54 4.866 -0.369 -7.562 1.00 0.00 C ATOM 586 C TRP A 54 4.325 -0.834 -6.201 1.00 0.00 C ATOM 587 O TRP A 54 4.846 -1.774 -5.599 1.00 0.00 O ATOM 588 CB TRP A 54 3.938 -0.821 -8.689 1.00 0.00 C ATOM 589 CG TRP A 54 3.277 -2.154 -8.467 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.819 -3.255 -7.876 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.947 -2.501 -8.823 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.896 -4.278 -7.851 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.737 -3.836 -8.434 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.916 -1.806 -9.440 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.526 -4.488 -8.647 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.288 -2.449 -9.654 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.473 -3.781 -9.260 1.00 0.00 C ATOM 0 H TRP A 54 6.245 -1.807 -8.163 1.00 0.00 H new ATOM 0 HA TRP A 54 4.904 0.719 -7.518 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.164 -0.066 -8.828 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.510 -0.865 -9.616 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.824 -3.317 -7.485 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.050 -5.209 -7.463 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.053 -0.780 -9.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.380 -5.513 -8.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.098 -1.918 -10.132 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.424 -4.260 -9.444 1.00 0.00 H new ATOM 608 N CYS A 55 3.249 -0.184 -5.747 1.00 0.00 N ATOM 609 CA CYS A 55 2.605 -0.550 -4.482 1.00 0.00 C ATOM 610 C CYS A 55 1.158 -0.076 -4.423 1.00 0.00 C ATOM 611 O CYS A 55 0.749 0.844 -5.121 1.00 0.00 O ATOM 612 CB CYS A 55 3.367 -0.015 -3.284 1.00 0.00 C ATOM 613 SG CYS A 55 3.338 -1.105 -1.842 1.00 0.00 S ATOM 0 H CYS A 55 2.807 0.595 -6.235 1.00 0.00 H new ATOM 0 HA CYS A 55 2.615 -1.639 -4.441 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.403 0.158 -3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.949 0.952 -3.003 1.00 0.00 H new ATOM 0 HG CYS A 55 4.016 -0.563 -0.875 1.00 0.00 H new ATOM 619 N LEU A 56 0.384 -0.746 -3.598 1.00 0.00 N ATOM 620 CA LEU A 56 -1.028 -0.440 -3.443 1.00 0.00 C ATOM 621 C LEU A 56 -1.329 0.186 -2.088 1.00 0.00 C ATOM 622 O LEU A 56 -0.546 0.045 -1.150 1.00 0.00 O ATOM 623 CB LEU A 56 -1.815 -1.724 -3.609 1.00 0.00 C ATOM 624 CG LEU A 56 -2.056 -2.166 -5.057 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.826 -1.926 -5.932 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.432 -3.632 -5.098 1.00 0.00 C ATOM 0 H LEU A 56 0.711 -1.517 -3.015 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.315 0.288 -4.202 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.289 -2.523 -3.086 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.781 -1.604 -3.118 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.875 -1.566 -5.453 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.035 -2.252 -6.951 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.582 -0.864 -5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.018 -2.491 -5.536 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.601 -3.936 -6.131 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.624 -4.227 -4.673 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.342 -3.790 -4.520 1.00 0.00 H new ATOM 638 N VAL A 57 -2.461 0.888 -1.985 1.00 0.00 N ATOM 639 CA VAL A 57 -2.828 1.526 -0.725 1.00 0.00 C ATOM 640 C VAL A 57 -4.318 1.335 -0.395 1.00 0.00 C ATOM 641 O VAL A 57 -5.181 1.761 -1.145 1.00 0.00 O ATOM 642 CB VAL A 57 -2.502 3.045 -0.762 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.082 3.301 -0.272 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.707 3.637 -2.147 1.00 0.00 C ATOM 0 H VAL A 57 -3.126 1.026 -2.746 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.239 1.043 0.055 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.200 3.544 -0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.873 4.370 -0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.981 2.943 0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.375 2.773 -0.912 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.468 4.700 -2.127 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.055 3.131 -2.859 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.746 3.504 -2.449 1.00 0.00 H new ATOM 816 N GLY A 68 -6.284 1.798 -3.366 1.00 0.00 N ATOM 817 CA GLY A 68 -5.572 2.595 -4.354 1.00 0.00 C ATOM 818 C GLY A 68 -4.374 1.914 -4.976 1.00 0.00 C ATOM 819 O GLY A 68 -4.025 0.787 -4.624 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.267 2.871 -5.147 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.242 3.521 -3.883 1.00 0.00 H new ATOM 823 N LEU A 69 -3.747 2.622 -5.914 1.00 0.00 N ATOM 824 CA LEU A 69 -2.579 2.118 -6.617 1.00 0.00 C ATOM 825 C LEU A 69 -1.613 3.239 -6.980 1.00 0.00 C ATOM 826 O LEU A 69 -2.012 4.277 -7.505 1.00 0.00 O ATOM 827 CB LEU A 69 -3.007 1.379 -7.876 1.00 0.00 C ATOM 828 CG LEU A 69 -3.231 -0.109 -7.668 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.628 -0.375 -7.111 1.00 0.00 C ATOM 830 CD2 LEU A 69 -3.004 -0.865 -8.965 1.00 0.00 C ATOM 0 H LEU A 69 -4.036 3.556 -6.204 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.060 1.432 -5.948 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.927 1.826 -8.253 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.246 1.518 -8.644 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.509 -0.469 -6.935 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.766 -1.447 -6.970 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.741 0.134 -6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.376 -0.002 -7.811 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.168 -1.930 -8.799 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.699 -0.504 -9.723 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -1.981 -0.705 -9.305 1.00 0.00 H new ATOM 842 N VAL A 70 -0.338 3.006 -6.703 1.00 0.00 N ATOM 843 CA VAL A 70 0.708 3.971 -7.001 1.00 0.00 C ATOM 844 C VAL A 70 2.041 3.253 -7.029 1.00 0.00 C ATOM 845 O VAL A 70 2.110 2.079 -6.677 1.00 0.00 O ATOM 846 CB VAL A 70 0.771 5.127 -5.967 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.041 6.347 -6.497 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.205 4.716 -4.609 1.00 0.00 C ATOM 0 H VAL A 70 -0.002 2.147 -6.268 1.00 0.00 H new ATOM 0 HA VAL A 70 0.479 4.417 -7.969 1.00 0.00 H new ATOM 0 HB VAL A 70 1.822 5.374 -5.818 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.093 7.150 -5.762 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.507 6.675 -7.426 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -1.002 6.094 -6.684 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.270 5.557 -3.918 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.838 4.421 -4.724 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.778 3.877 -4.215 1.00 0.00 H new ATOM 858 N PRO A 71 3.133 3.918 -7.424 1.00 0.00 N ATOM 859 CA PRO A 71 4.411 3.276 -7.439 1.00 0.00 C ATOM 860 C PRO A 71 5.089 3.389 -6.085 1.00 0.00 C ATOM 861 O PRO A 71 4.833 4.320 -5.324 1.00 0.00 O ATOM 862 CB PRO A 71 5.182 4.011 -8.520 1.00 0.00 C ATOM 863 CG PRO A 71 4.542 5.367 -8.617 1.00 0.00 C ATOM 864 CD PRO A 71 3.229 5.313 -7.859 1.00 0.00 C ATOM 0 HA PRO A 71 4.346 2.207 -7.641 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.238 4.093 -8.262 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.126 3.482 -9.471 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.196 6.130 -8.195 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.371 5.635 -9.659 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.229 5.997 -7.011 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.389 5.593 -8.494 1.00 0.00 H new ATOM 872 N SER A 72 5.948 2.431 -5.793 1.00 0.00 N ATOM 873 CA SER A 72 6.679 2.383 -4.534 1.00 0.00 C ATOM 874 C SER A 72 7.339 3.725 -4.220 1.00 0.00 C ATOM 875 O SER A 72 7.573 4.052 -3.060 1.00 0.00 O ATOM 876 CB SER A 72 7.736 1.280 -4.576 1.00 0.00 C ATOM 877 OG SER A 72 8.379 1.139 -3.320 1.00 0.00 O ATOM 0 H SER A 72 6.162 1.658 -6.424 1.00 0.00 H new ATOM 0 HA SER A 72 5.962 2.165 -3.743 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.269 0.336 -4.857 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.476 1.510 -5.343 1.00 0.00 H new ATOM 0 HG SER A 72 9.049 0.426 -3.374 1.00 0.00 H new ATOM 883 N SER A 73 7.625 4.507 -5.259 1.00 0.00 N ATOM 884 CA SER A 73 8.237 5.816 -5.077 1.00 0.00 C ATOM 885 C SER A 73 7.343 6.699 -4.210 1.00 0.00 C ATOM 886 O SER A 73 7.830 7.545 -3.459 1.00 0.00 O ATOM 887 CB SER A 73 8.480 6.484 -6.432 1.00 0.00 C ATOM 888 OG SER A 73 9.447 7.515 -6.326 1.00 0.00 O ATOM 0 H SER A 73 7.443 4.256 -6.231 1.00 0.00 H new ATOM 0 HA SER A 73 9.196 5.684 -4.576 1.00 0.00 H new ATOM 0 HB2 SER A 73 8.816 5.739 -7.153 1.00 0.00 H new ATOM 0 HB3 SER A 73 7.545 6.896 -6.811 1.00 0.00 H new ATOM 0 HG SER A 73 9.586 7.925 -7.205 1.00 0.00 H new ATOM 894 N THR A 74 6.030 6.492 -4.316 1.00 0.00 N ATOM 895 CA THR A 74 5.065 7.254 -3.544 1.00 0.00 C ATOM 896 C THR A 74 4.559 6.455 -2.352 1.00 0.00 C ATOM 897 O THR A 74 3.801 6.974 -1.542 1.00 0.00 O ATOM 898 CB THR A 74 3.890 7.649 -4.432 1.00 0.00 C ATOM 899 OG1 THR A 74 2.872 6.664 -4.414 1.00 0.00 O ATOM 900 CG2 THR A 74 4.289 7.867 -5.866 1.00 0.00 C ATOM 0 H THR A 74 5.614 5.796 -4.935 1.00 0.00 H new ATOM 0 HA THR A 74 5.561 8.149 -3.170 1.00 0.00 H new ATOM 0 HB THR A 74 3.522 8.587 -4.017 1.00 0.00 H new ATOM 0 HG1 THR A 74 2.001 7.091 -4.555 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.412 8.146 -6.449 1.00 0.00 H new ATOM 0 HG22 THR A 74 5.029 8.665 -5.920 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.716 6.948 -6.269 1.00 0.00 H new ATOM 908 N LEU A 75 4.976 5.198 -2.257 1.00 0.00 N ATOM 909 CA LEU A 75 4.581 4.325 -1.184 1.00 0.00 C ATOM 910 C LEU A 75 5.811 3.879 -0.409 1.00 0.00 C ATOM 911 O LEU A 75 6.932 4.294 -0.698 1.00 0.00 O ATOM 912 CB LEU A 75 3.834 3.121 -1.757 1.00 0.00 C ATOM 913 CG LEU A 75 2.557 3.481 -2.533 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.708 3.174 -4.023 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.336 2.761 -1.958 1.00 0.00 C ATOM 0 H LEU A 75 5.603 4.763 -2.934 1.00 0.00 H new ATOM 0 HA LEU A 75 3.917 4.855 -0.501 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.505 2.573 -2.418 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.572 2.448 -0.940 1.00 0.00 H new ATOM 0 HG LEU A 75 2.401 4.554 -2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.788 3.440 -4.544 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.537 3.752 -4.432 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.907 2.111 -4.157 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.449 3.037 -2.528 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.487 1.683 -2.020 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.201 3.049 -0.916 1.00 0.00 H new